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	hartrees
Energy at 0K	-44.129325
Energy at 298.15K
HF Energy	-44.129325
Nuclear repulsion energy	31.535907

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	614	598	34.75
2	A'	529	515	3.38
3	A'	206	201	0.25

Atom	x (Å)	y (Å)
O1	0.000	1.041
Br2	-0.895	-0.697
Cl3	1.843	0.945

	O1	Br2	Cl3
O1		1.9544	1.8456
Br2	1.9544		3.1927
Cl3	1.8456	3.1927

Number	Element	Mulliken
1	O	-0.462
2	Br	0.275
3	Cl	0.187

All results from a given calculation for BrOCl (Bromine hypochlorite)

using model chemistry: B3LYP/CEP-121G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	0.010	-1.379	0.000	1.379
CHELPG
AIM
ESP

	x	y	z
x	7.258	2.989	0.000
y	2.989	4.646	0.000
z	0.000	0.000	1.147

<r²>	65.023
(<r²>)^1/2	8.064